ACCESSION: MSBNK-Eawag-EA014761
RECORD_TITLE: Fluazifop; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 147

CH$NAME: Fluazifop
CH$NAME: 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂F₃NO₄
CH$EXACT_MASS: 327.0724
CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)
CH$LINK: CAS 69335-91-7
CH$LINK: PUBCHEM CID:91701
CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82803
CH$LINK: COMPTOX DTXSID3058163

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.0639
MS$FOCUSED_ION: PRECURSOR_M/Z 326.0646
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0pdi-0490000000-a4c3f94820be838efe8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0215 C6H4O2- 1 108.0217 -1.93
  150.0347 C11H4N- 1 150.0349 -1.35
  160.0374 C7H5F3N- 1 160.038 -3.23
  162.0172 C6H3F3NO- 1 162.0172 -0.32
  170.0416 C11H5FN- 2 170.0412 2.7
  178.0474 C10H6F2N- 1 178.0474 0.17
  184.0377 C9H5F3N- 1 184.038 -1.29
  190.0474 C11H6F2N- 1 190.0474 -0.05
  198.0535 C10H7F3N- 1 198.0536 -0.74
  199.025 C9H4F3NO- 1 199.025 -0.34
  200.032 C9H5F3NO- 2 200.0329 -4.16
  206.0421 C11H6F2NO- 2 206.0423 -0.99
  210.0536 C11H7F3N- 1 210.0536 -0.08
  212.0328 C10H5F3NO- 1 212.0329 -0.34
  226.0484 C11H7F3NO- 2 226.0485 -0.45
  234.0368 C12H6F2NO2- 2 234.0372 -1.96
  253.0352 C12H6F3NO2- 2 253.0356 -1.71
  254.0433 C12H7F3NO2- 2 254.0434 -0.38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  108.0215 234068.5 785
  150.0347 22203.3 74
  160.0374 11974.8 40
  162.0172 40330 135
  170.0416 12688.1 42
  178.0474 24222.3 81
  184.0377 23123 77
  190.0474 19607.7 65
  198.0535 88365.4 296
  199.025 55961.6 187
  200.032 13572.2 45
  206.0421 232162.1 779
  210.0536 49313.1 165
  212.0328 55021.4 184
  226.0484 297660.4 999
  234.0368 34221.8 114
  253.0352 97840.8 328
  254.0433 257380 863
//